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24-Hydroxycholest-4-en-3-one

CAT: 0572-TRC-H951033-100MGSize: 100 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-H951033-100MGSize:100 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
61092-05-5
Synonyms
(24S)-24-Hydroxycholest-4-en-3-one;
Hazard Statement
No Data Available
Smiles
O[C@H](C(C)C)CC[C@@H](C)[C@]1([H])[C@@]2([C@](CC1)([H])[C@@](CCC3=CC4=O)([H])[C@]([C@]3(CC4)C)([H])CC2)C
Molecular Formula
C27H44O2
Molecular Weight
400.64
InChI
InChI=1S/C27H44O2/c1-17(2)25(29)11-6-18(3)22-9-10-23-21-8-7-19-16-20(28)12-14-26(19,4)24(21)13-15-27(22,23)5/h16-18,21-25,29H,6-15H2,1-5H3/t18?,21-,22+,23-,24-,25-,26?,27?/m0/s1
Additionnal Information
IUPAC name: (8S,9S,10R,13R,14S,17R)-17-((2R,5S)-5-hydroxy-6-methylheptan-2-yl)-10,13-dimethyl-1,2,6,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-3H-cyclopenta[a]phenanthren-3-one
Shipping Conditions
Room Temperature

Chemical Information

(8S,9S,10R,13R,14S,17R)-17-[(2R,5S)-5-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CAS Number61092-05-5
PubChem CID101681336
IUPAC Name(8S,9S,10R,13R,14S,17R)-17-[(2R,5S)-5-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
Molecular FormulaC27H44O2
Molecular Weight400.6
XLogP7
Topological Polar Surface Area37.3
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count2
Rotatable Bond Count5
Heavy Atom Count29
Formal Charge0
Complexity663
SMILES
C[C@H](CC[C@@H](C(C)C)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C
InChI
InChI=1S/C27H44O2/c1-17(2)25(29)11-6-18(3)22-9-10-23-21-8-7-19-16-20(28)12-14-26(19,4)24(21)13-15-27(22,23)5/h16-18,21-25,29H,6-15H2,1-5H3/t18-,21+,22-,23+,24+,25+,26+,27-/m1/s1
InChIKey
KRBFVEHJMZFIPE-OAKHZPDASA-N
Chemical Structure
2D Structure
2D structure of (8S,9S,10R,13R,14S,17R)-17-[(2R,5S)-5-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CAS: 61092-05-5
CID: 101681336
Formula: C27H44O2
MW: 400.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight400.6
XLogP37
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count2
Rotatable Bond Count5
Exact Mass400.334130642
Monoisotopic Mass400.334130642
Topological Polar Surface Area37.3 Ų
Heavy Atom Count29
Formal Charge0
Complexity663
Isotope Atom Count0
Defined Atom Stereocenter Count8
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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